8-(6-aminopyrimidin-4-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 384401
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: C1(=O)N(CC2(O1)CCN(c1cc(ncn1)N)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C20H33N7O2/c1-2-24-10-12-25(13-11-24)6-3-7-27-15-20(29-19(27)28)4-8-26(9-5-20)18-14-17(21)22-16-23-18/h14,16H,2-13,15H2,1H3,(H2,21,22,23)
• InChIKey: YXIJQDLAVBPIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-aminopyrimidin-4-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.080222
• LogD (pH = 7.4): -1.0304734
• Log P: 0.4255356
• 摩尔折射率: 115.428 cm^3
• 极化性: 43.065144 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.52
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6